(1-hydroxycyclohexyl)methyl methanesulfonate

C8H16O4S — CID 90762555

IUPAC(1-hydroxycyclohexyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(O)CCCCC1
InChIInChI=1S/C8H16O4S/c1-13(10,11)12-7-8(9)5-3-2-4-6-8/h9H,2-7H2,1H3
InChIKeyMVBOUXOTNXOTAQ-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.66
Rot. Bonds3

About (1-hydroxycyclohexyl)methyl methanesulfonate

(1-hydroxycyclohexyl)methyl methanesulfonate (PubChem CID 90762555) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is (1-hydroxycyclohexyl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-hydroxycyclohexyl)methyl methanesulfonate
PubChem CID90762555
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name(1-hydroxycyclohexyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(O)CCCCC1
InChIInChI=1S/C8H16O4S/c1-13(10,11)12-7-8(9)5-3-2-4-6-8/h9H,2-7H2,1H3
InChIKeyMVBOUXOTNXOTAQ-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
1-(methoxymethyl)cyclohexan-1-ol
CID 12552140
1-methylsulfonylcyclohexan-1-ol
CID 91081650
(1-formylcyclopropyl)methyl methanesulfonate
CID 89355855
(2-methylthiolan-2-yl)methyl methanesulfonate
CID 131209234
[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
CID 146049274
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
(1-hydroxycyclohexyl)methyl N,N-di(propan-2-yl)carbamate
CID 10923190
(1-cyclobutylsulfonylcyclopropyl)methyl methanesulfonate
CID 146442086
(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate
CID 146441848
[(2R)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711067
[(2S)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711072

Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclohexyl)methyl methanesulfonate?
The IUPAC name of (1-hydroxycyclohexyl)methyl methanesulfonate (CID 90762555) is (1-hydroxycyclohexyl)methyl methanesulfonate.
What is the SMILES notation for (1-hydroxycyclohexyl)methyl methanesulfonate?
The canonical SMILES for (1-hydroxycyclohexyl)methyl methanesulfonate is CS(=O)(=O)OCC1(O)CCCCC1.
What is the InChIKey of (1-hydroxycyclohexyl)methyl methanesulfonate?
The InChIKey is MVBOUXOTNXOTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-13(10,11)12-7-8(9)5-3-2-4-6-8/h9H,2-7H2,1H3.
What are the key properties of (1-hydroxycyclohexyl)methyl methanesulfonate?
(1-hydroxycyclohexyl)methyl methanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclohexyl)methyl methanesulfonate is sourced from PubChem (CID 90762555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).